Information card for entry 4505771

Structure parameters

• Chemical name: 1,4-Butanebisphosphonic acid
• Formula: C4 H12 O6 P2
• Calculated formula: C4 H12 O6 P2
• Title of publication: Supramolecular Isomerism and Isomorphism in the Structures of 1,4-Butanebisphosphonic Acid and Its Organic Ammonium Salts
• Authors of publication: Mahmoudkhani, Amir H.; Langer, Vratislav
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 21
• a: 5.8745 ± 0.0003 Å
• b: 8.9512 ± 0.0005 Å
• c: 9.6833 ± 0.0005 Å
• α: 63.469 ± 0.001°
• β: 88.364 ± 0.001°
• γ: 88.702 ± 0.001°
• Cell volume: 455.35 ± 0.04 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No